. Author manuscript; available in PMC: 2011 Mar 1.

Published in final edited form as: J Comput Chem. 2010 Mar;31(4):671–690. doi: 10.1002/jcc.21367

Table 2.

Components of pyrrolidine’s dipole moment (Debye) at the HF level, the MP2 level, and from CGenFF. The HF dipole moment is calculated on the MP2 optimized geometry.

μ component	HF/6–31G(d)^†	MP2/6–31G(d)	CGenFF
X	1.4623	1.3567	1.79132
Y	−0.4527	−0.4254	−0.47355
Z	0.2902	0.3352	−0.40192

tot	1.5581	1.4608	1.89595